#------------------------------------------------------------------------------
#$Date: 2008-01-31 20:43:54 +0100 (Thu, 31 Jan 2008) $
#$Revision: 67 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101485
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
loop_
_publ_author_name
  'Shoja, M.'
  'Samuel, K.'
_publ_section_title
;
 Crystal structure of 2'-hydroxyflavanone
;
_chemical_formula_sum  C~15~H~12~O~3~
_chemical_formula_weight  240.27
_chemical_melting_point  '437-438 K'
_cell_length_a  24.021(5)
_cell_length_b  4.978(4)
_cell_length_c  20.996(2)
_cell_angle_alpha  90.00000
_cell_angle_beta  112.690(10)
_cell_angle_gamma  90.00000
_cell_volume  2316(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  293
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  -c_2yc
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z  -x,+y,1/2-z  -x,-y,-z  +x,-y,1/2+z  1/2+x,1/2+y,+z
  1/2-x,1/2+y,1/2-z  1/2-x,1/2-y,-z  1/2+x,1/2-y,1/2+z
_exptl_crystal_density_diffrn  1.378
_diffrn_ambient_temperature  293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
  O1  .48368(12)  .2068(7)  .40648(15)  .0410(16)  Uani  ?  ? 1
  C9  .42262(19)  .1784(9)  .3877(2)  .035(2)  Uani  ?  ?  1
  C10  .38063(18)  .3279(9)  .3340(2)  .034(2)  Uani  ?  ?  1
  C4  .40087(19)  .5330(9)  .2981(2)  .036(2)  Uani  ?  ?  1
  O4  .36607(14)  .6710(7)  .25102(16)  .0481(17)  Uani  ?  ? 1
  C1'  .56892(18)  .3476(9)  .3830(2)  .036(2)  Uani  ?  ?  1
  C2'  .60400(19)  .1913(9)  .3571(2)  .037(2)  Uani  ?  ?  1
  C8  .4038(2)  -.0067(11)  .4245(3)  .044(2)  Uani  ?  ?  1
  O2'  .57582(14)  .0118(8)  .30522(17)  .0527(18)  Uani  ?  ? 1
  C3  .4679(2)  .5745(11)  .3250(3)  .044(2)  Uani  ?  ?  1
  C5  .3190(2)  .2815(11)  .3176(2)  .044(2)  Uani  ?  ?  1
  C3'  .6661(2)  .2264(12)  .3830(3)  .047(3)  Uani  ?  ?  1
  C2  .50139(19)  .3172(10)  .3530(2)  .038(2)  Uani  ?  ?  1
  C7  .3433(2)  -.0475(11)  .4074(3)  .050(3)  Uani  ?  ?  1
  C6'  .5974(2)  .5300(11)  .4350(3)  .050(3)  Uani  ?  ?  1
  C5'  .6596(2)  .5661(13)  .4609(3)  .056(3)  Uani  ?  ?  1
  C6  .3006(2)  .0956(11)  .3537(3)  .050(3)  Uani  ?  ?  1
  C4'  .6931(2)  .4127(12)  .4341(3)  .051(3)  Uani  ?  ?  1
  H2  .4876(18)  .182(9)  .313(2)  .035(11)  Uiso  ?  ?  1
  H5'  .678(2)  .713(10)  .499(2)  .045(13)  Uiso  ?  ?  1
  H4'  .737(2)  .462(10)  .450(2)  .053(13)  Uiso  ?  ?  1
  H5  .2893(19)  .405(9)  .278(2)  .038(12)  Uiso  ?  ?  1
  H32  .481(2)  .695(11)  .291(2)  .063(15)  Uiso  ?  ?  1
  H31  .481(2)  .737(11)  .363(2)  .060(15)  Uiso  ?  ?  1
  H8  .432(2)  -.094(10)  .460(2)  .040(14)  Uiso  ?  ?  1
  H6'  .574(2)  .683(10)  .455(2)  .060(14)  Uiso  ?  ?  1
  H6  .258(2)  .092(11)  .343(3)  .072(17)  Uiso  ?  ?  1
  H3'  .689(2)  .095(11)  .367(2)  .062(15)  Uiso  ?  ?  1
  H7  .333(2)  -.175(11)  .436(2)  .069(16)  Uiso  ?  ?  1
  H2'  .569(3)  -.161(12)  .326(3)  .26(3)  Uiso  ?  ?  1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1  .0313(16)  .053(2)  .0399(17)  -.0010(15)  .0147(13)  .0106(16)
  C9  .036(2)  .037(3)  .035(2)  -.002(2)  .0182(19)  -.004(2)
  C10  .035(2)  .033(2)  .036(2)  -.000(2)  .0162(19)  -.002(2)
  C4  .038(2)  .035(2)  .038(2)  .001(2)  .017(2)  -.003(2)
  O4  .0430(18)  .051(2)  .0489(19)  .0055(17)  .0160(15)  .0155(18)
  C1'  .034(2)  .038(3)  .037(2)  -.003(2)  .0137(19)  .006(2)
  C2'  .037(2)  .038(3)  .035(2)  -.001(2)  .0121(19)  .005(2)
  C8  .048(3)  .046(3)  .043(3)  .001(2)  .024(2)  .007(2)
  O2'  .0409(18)  .058(2)  .052(2)  -.0010(18)  .0103(16)  -.0147(18)
  C3  .036(3)  .044(3)  .056(3)  .001(2)  .021(2)  .013(3)
  C5  .038(3)  .054(3)  .042(3)  .000(2)  .016(2)  .000(2)
  C3'  .036(3)  .062(4)  .047(3)  .006(3)  .019(2)  .008(3)
  C2  .035(2)  .042(3)  .041(2)  -.002(2)  .018(2)  .002(2)
  C7  .053(3)  .053(3)  .054(3)  -.008(3)  .032(3)  .004(3)
  C6'  .049(3)  .053(3)  .050(3)  -.003(3)  .021(2)  -.005(3)
  C5'  .049(3)  .067(4)  .046(3)  -.019(3)  .011(2)  -.009(3)
  C6  .039(3)  .060(3)  .056(3)  -.009(3)  .024(2)  -.002(3)
  C4'  .034(3)  .065(4)  .049(3)  -.013(3)  .010(2)  .009(3)
_refine_ls_R_factor_obs  .06
_refine_ls_wR_factor_obs  .07
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
  O1  C9  1.371(5)  .  .  ?
  O1  C2  1.453(6)  .  .  ?
  C9  C10  1.403(5)  .  .  ?
  C9  C8  1.386(8)  .  .  ?
  C10  C4  1.459(7)  .  .  ?
  C10  C5  1.405(6)  .  .  ?
  C4  O4  1.229(5)  .  .  ?
  C4  C3  1.500(6)  .  .  ?
  C1'  C2'  1.402(7)  .  .  ?
  C1'  C2  1.504(6)  .  .  ?
  C1'  C6'  1.381(6)  .  .  ?
  C2'  O2'  1.369(5)  .  .  ?
  C2'  C3'  1.388(6)  .  .  ?
  C8  C7  1.371(8)  .  .  ?
  C8  H8  .90(4)  .  .  ?
  O2'  H2'  1.01(7)  .  .  ?
  C3  C2  1.507(7)  .  .  ?
  C3  H32  1.06(6)  .  .  ?
  C3  H31  1.09(5)  .  .  ?
  C5  C6  1.373(8)  .  .  ?
  C5  H5  1.06(4)  .  .  ?
  C3'  C4'  1.376(7)  .  .  ?
  C3'  H3'  .99(6)  .  .  ?
  C2  H2  1.02(4)  .  .  ?
  C7  C6  1.392(7)  .  .  ?
  C7  H7  .97(6)  .  .  ?
  C6'  C5'  1.391(7)  .  .  ?
  C6'  H6'  1.11(5)  .  .  ?
  C5'  C4'  1.376(9)  .  .  ?
  C5'  H5'  1.05(5)  .  .  ?
  C6  H6  .96(6)  .  .  ?
  C4'  H4'  1.01(5)  .  .  ?